1-[2-(3-methoxyphenyl)piperidin-1-yl]-3-(pyridin-2-yl)propan-1-one

• ChemBase ID: 681334
• Molecular Formular: C20H24N2O2
• Molecular Mass: 324.41676
• Monoisotopic Mass: 324.18377802
• SMILES: N1(C(=O)CCc2ncccc2)C(c2cc(OC)ccc2)CCCC1
• Canonical SMILES: COc1cccc(c1)C1CCCCN1C(=O)CCc1ccccn1
• InChI: InChI=1S/C20H24N2O2/c1-24-18-9-6-7-16(15-18)19-10-3-5-14-22(19)20(23)12-11-17-8-2-4-13-21-17/h2,4,6-9,13,15,19H,3,5,10-12,14H2,1H3
• InChIKey: KVUOEHNHXZJXAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(3-methoxyphenyl)piperidin-1-yl]-3-(pyridin-2-yl)propan-1-one
• IUPAC Traditional name: 1-[2-(3-methoxyphenyl)piperidin-1-yl]-3-(pyridin-2-yl)propan-1-one
• Synonyms: 2-{3-[2-(3-methoxyphenyl)-1-piperidinyl]-3-oxopropyl}pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.7829914
• LogD (pH = 7.4): 2.8285358
• Log P: 2.829151
• Molar Refractivity: 93.8895 cm^3
• Polarizability: 36.75151 Å^3
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.94
• LOG S: -2.78
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 5